data_A1L6C
# 
_chem_comp.id                                    A1L6C 
_chem_comp.name                                  "7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H27 Cl3 F N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-26 
_chem_comp.pdbx_modified_date                    2025-03-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        654.949 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KPM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1L6C C13 C1  C  0 1 N N N N N N -32.365 18.447 -4.528 1.514  -2.698 -0.134 C13 A1L6C 1  
A1L6C C18 C2  C  0 1 Y N N N N N -27.495 18.889 -3.945 -0.490 1.838  -0.356 C18 A1L6C 2  
A1L6C C17 C3  C  0 1 Y N N N N N -27.845 17.547 -3.821 -1.510 0.887  -0.244 C17 A1L6C 3  
A1L6C C16 C4  C  0 1 Y N N N N N -30.057 18.062 -4.166 0.007  -0.859 -0.193 C16 A1L6C 4  
A1L6C C15 C5  C  0 1 Y N N N N N -29.781 19.439 -4.296 1.078  0.049  -0.305 C15 A1L6C 5  
A1L6C C19 C6  C  0 1 N N N N N N -31.375 22.575 -5.581 4.372  0.374  -1.639 C19 A1L6C 6  
A1L6C C20 C7  C  0 1 N N N N N N -30.665 23.883 -5.917 5.826  0.158  -1.202 C20 A1L6C 7  
A1L6C C21 C8  C  0 1 N N N N N N -29.206 23.573 -3.841 5.287  1.124  1.073  C21 A1L6C 8  
A1L6C C22 C9  C  0 1 N N N N N N -30.118 22.448 -3.399 3.833  1.341  0.636  C22 A1L6C 9  
A1L6C C12 C10 C  0 1 N N N N N N -32.180 19.838 -4.628 2.640  -1.847 -0.245 C12 A1L6C 10 
A1L6C O1  O1  O  0 1 N N N N N N -33.501 17.989 -4.615 1.685  -3.902 -0.053 O1  A1L6C 11 
A1L6C C2  C11 C  0 1 N N N N N N -33.695 16.646 -1.295 -0.113 -4.044 3.350  C2  A1L6C 12 
A1L6C C3  C12 C  0 1 N N N N N N -32.234 16.607 -1.744 -0.662 -2.903 2.493  C3  A1L6C 13 
A1L6C C4  C13 C  0 1 N N N N N N -30.997 15.919 -6.648 -0.915 -3.266 -2.514 C4  A1L6C 14 
A1L6C N5  N1  N  0 1 N N N N N N -29.884 24.469 -4.805 6.139  1.106  -0.124 N5  A1L6C 15 
A1L6C C6  C14 C  0 1 Y N N N N N -32.053 15.715 -2.966 -1.298 -3.469 1.249  C6  A1L6C 16 
A1L6C C7  C15 C  0 1 Y N N N N N -32.183 13.595 -3.907 -2.894 -4.832 0.298  C7  A1L6C 17 
A1L6C C10 C16 C  0 1 Y N N N N N -31.616 16.232 -4.187 -0.812 -3.103 0.001  C10 A1L6C 18 
A1L6C C14 C17 C  0 1 Y N N N N N -28.444 19.840 -4.183 0.816  1.424  -0.388 C14 A1L6C 19 
A1L6C C1  C18 C  0 1 N N N N N N -31.344 16.135 -0.596 -1.709 -2.123 3.291  C1  A1L6C 20 
A1L6C N1  N2  N  0 1 N N N N N N -30.720 21.754 -4.545 3.520  0.392  -0.442 N1  A1L6C 21 
A1L6C C5  C19 C  0 1 Y N N N N N -26.815 16.527 -3.584 -2.919 1.336  -0.212 C5  A1L6C 22 
A1L6C N2  N3  N  0 1 Y N N N N N -32.318 14.414 -2.867 -2.306 -4.311 1.358  N2  A1L6C 23 
A1L6C C8  C20 C  0 1 Y N N N N N -31.752 14.045 -5.144 -2.470 -4.512 -0.978 C8  A1L6C 24 
A1L6C C9  C21 C  0 1 Y N N N N N -31.461 15.396 -5.302 -1.410 -3.635 -1.139 C9  A1L6C 25 
A1L6C C11 C22 C  0 1 N N N N N N -30.883 20.381 -4.527 2.451  -0.461 -0.333 C11 A1L6C 26 
A1L6C N3  N4  N  0 1 N N N N N N -31.347 17.610 -4.300 0.263  -2.212 -0.110 N3  A1L6C 27 
A1L6C N4  N5  N  0 1 Y N N N N N -29.099 17.183 -3.936 -1.239 -0.410 -0.167 N4  A1L6C 28 
A1L6C C23 C23 C  0 1 Y N N N N N -26.220 16.314 -2.334 -3.834 0.852  -1.157 C23 A1L6C 29 
A1L6C C24 C24 C  0 1 Y N N N N N -25.243 15.365 -2.131 -5.155 1.280  -1.118 C24 A1L6C 30 
A1L6C C25 C25 C  0 1 Y N N N N N -24.835 14.607 -3.198 -5.564 2.179  -0.152 C25 A1L6C 31 
A1L6C C26 C26 C  0 1 Y N N N N N -25.420 14.817 -4.432 -4.663 2.660  0.784  C26 A1L6C 32 
A1L6C C27 C27 C  0 1 Y N N N N N -26.400 15.760 -4.653 -3.346 2.240  0.764  C27 A1L6C 33 
A1L6C N6  N6  N  0 1 N N N N N N -26.585 17.087 -1.266 -3.420 -0.054 -2.132 N6  A1L6C 34 
A1L6C CL1 CL1 CL 0 0 N N N N N N -25.837 19.362 -3.813 -0.875 3.528  -0.458 CL1 A1L6C 35 
A1L6C CL2 CL2 CL 0 0 N N N N N N -24.529 15.152 -0.536 -6.293 0.685  -2.286 CL2 A1L6C 36 
A1L6C CL3 CL3 CL 0 0 N N N N N N -24.857 13.835 -5.726 -5.191 3.790  1.992  CL3 A1L6C 37 
A1L6C F   F1  F  0 1 N N N N N N -26.988 15.966 -5.863 -2.473 2.706  1.682  F   A1L6C 38 
A1L6C C28 C28 C  0 1 N N N N N N -29.687 25.800 -4.698 7.189  1.944  -0.231 C28 A1L6C 39 
A1L6C O2  O2  O  0 1 N N N N N N -28.997 26.212 -3.788 7.831  1.987  -1.264 O2  A1L6C 40 
A1L6C C29 C29 C  0 1 N N N N N N -30.311 26.790 -5.669 7.559  2.808  0.900  C29 A1L6C 41 
A1L6C C30 C30 C  0 1 N N N N N N -30.589 28.166 -5.054 8.525  3.711  0.759  C30 A1L6C 42 
A1L6C C31 C31 C  0 1 N N N N N N -33.349 20.631 -4.827 3.962  -2.398 -0.267 C31 A1L6C 43 
A1L6C N7  N7  N  0 1 N N N N N N -34.308 21.207 -4.991 5.010  -2.835 -0.285 N7  A1L6C 44 
A1L6C H15 H1  H  0 1 N N N N N N -31.438 21.976 -6.501 4.286  1.326  -2.164 H15 A1L6C 45 
A1L6C H14 H2  H  0 1 N N N N N N -32.389 22.818 -5.232 4.064  -0.437 -2.299 H14 A1L6C 46 
A1L6C H17 H3  H  0 1 N N N N N N -29.978 23.694 -6.755 5.951  -0.863 -0.840 H17 A1L6C 47 
A1L6C H16 H4  H  0 1 N N N N N N -31.425 24.616 -6.224 6.492  0.332  -2.048 H16 A1L6C 48 
A1L6C H19 H5  H  0 1 N N N N N N -28.313 23.143 -4.318 5.596  1.937  1.730  H19 A1L6C 49 
A1L6C H18 H6  H  0 1 N N N N N N -28.905 24.158 -2.959 5.373  0.174  1.600  H18 A1L6C 50 
A1L6C H20 H7  H  0 1 N N N N N N -30.921 22.865 -2.773 3.167  1.166  1.481  H20 A1L6C 51 
A1L6C H21 H8  H  0 1 N N N N N N -29.533 21.725 -2.812 3.707  2.362  0.276  H21 A1L6C 52 
A1L6C H5  H9  H  0 1 N N N N N N -34.326 16.987 -2.129 0.633  -4.600 2.781  H5  A1L6C 53 
A1L6C H4  H10 H  0 1 N N N N N N -34.010 15.639 -0.985 0.347  -3.635 4.249  H4  A1L6C 54 
A1L6C H6  H11 H  0 1 N N N N N N -33.800 17.340 -0.448 -0.927 -4.713 3.630  H6  A1L6C 55 
A1L6C H7  H12 H  0 1 N N N N N N -31.931 17.629 -2.016 0.152  -2.234 2.212  H7  A1L6C 56 
A1L6C H9  H13 H  0 1 N N N N N N -31.870 16.225 -7.244 -1.453 -2.387 -2.869 H9  A1L6C 57 
A1L6C H8  H14 H  0 1 N N N N N N -30.335 16.784 -6.497 0.152  -3.046 -2.469 H8  A1L6C 58 
A1L6C H10 H15 H  0 1 N N N N N N -30.450 15.127 -7.180 -1.087 -4.097 -3.197 H10 A1L6C 59 
A1L6C H11 H16 H  0 1 N N N N N N -32.417 12.548 -3.783 -3.720 -5.515 0.430  H11 A1L6C 60 
A1L6C H13 H17 H  0 1 N N N N N N -28.170 20.880 -4.282 1.622  2.137  -0.475 H13 A1L6C 61 
A1L6C H2  H18 H  0 1 N N N N N N -30.296 16.111 -0.930 -1.249 -1.714 4.190  H2  A1L6C 62 
A1L6C H3  H19 H  0 1 N N N N N N -31.442 16.828 0.253  -2.101 -1.310 2.680  H3  A1L6C 63 
A1L6C H1  H20 H  0 1 N N N N N N -31.653 15.126 -0.284 -2.523 -2.792 3.572  H1  A1L6C 64 
A1L6C H12 H21 H  0 1 N N N N N N -31.644 13.359 -5.971 -2.960 -4.941 -1.840 H12 A1L6C 65 
A1L6C H22 H22 H  0 1 N N N N N N -24.068 13.857 -3.076 -6.592 2.509  -0.126 H22 A1L6C 66 
A1L6C H24 H23 H  0 1 N N N N N N -26.068 16.805 -0.458 -2.483 -0.291 -2.207 H24 A1L6C 67 
A1L6C H23 H24 H  0 1 N N N N N N -26.391 18.047 -1.468 -4.070 -0.448 -2.734 H23 A1L6C 68 
A1L6C H26 H25 H  0 1 N N N N N N -30.537 26.546 -6.696 7.047  2.709  1.846  H26 A1L6C 69 
A1L6C H28 H27 H  0 1 N N N N N N -31.032 28.947 -5.655 9.038  3.811  -0.186 H28 A1L6C 70 
A1L6C H29 H28 H  0 1 N N N N N N -30.342 28.355 -4.020 8.797  4.346  1.590  H29 A1L6C 71 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1L6C C1  C3  SING N N 1  
A1L6C C2  C3  SING N N 2  
A1L6C C3  C6  SING N N 3  
A1L6C C4  C9  SING N N 4  
A1L6C O1  C13 DOUB N N 5  
A1L6C N1  C11 SING N N 6  
A1L6C N1  C19 SING N N 7  
A1L6C N1  C22 SING N N 8  
A1L6C C5  C17 SING N N 9  
A1L6C C5  C23 DOUB Y N 10 
A1L6C C5  C27 SING Y N 11 
A1L6C C6  C10 SING Y N 12 
A1L6C C6  N2  DOUB Y N 13 
A1L6C N2  C7  SING Y N 14 
A1L6C C7  C8  DOUB Y N 15 
A1L6C C8  C9  SING Y N 16 
A1L6C C9  C10 DOUB Y N 17 
A1L6C C10 N3  SING N N 18 
A1L6C C11 C15 SING N N 19 
A1L6C C11 C12 DOUB N N 20 
A1L6C C12 C31 SING N N 21 
A1L6C C12 C13 SING N N 22 
A1L6C C13 N3  SING N N 23 
A1L6C N3  C16 SING N N 24 
A1L6C C14 C18 SING Y N 25 
A1L6C C14 C15 DOUB Y N 26 
A1L6C C15 C16 SING Y N 27 
A1L6C C16 N4  DOUB Y N 28 
A1L6C N4  C17 SING Y N 29 
A1L6C C17 C18 DOUB Y N 30 
A1L6C C18 CL1 SING N N 31 
A1L6C C19 C20 SING N N 32 
A1L6C C20 N5  SING N N 33 
A1L6C N5  C21 SING N N 34 
A1L6C N5  C28 SING N N 35 
A1L6C C21 C22 SING N N 36 
A1L6C C23 C24 SING Y N 37 
A1L6C C23 N6  SING N N 38 
A1L6C C24 C25 DOUB Y N 39 
A1L6C C24 CL2 SING N N 40 
A1L6C C25 C26 SING Y N 41 
A1L6C C26 C27 DOUB Y N 42 
A1L6C C26 CL3 SING N N 43 
A1L6C C27 F   SING N N 44 
A1L6C C28 O2  DOUB N N 45 
A1L6C C28 C29 SING N N 46 
A1L6C C29 C30 DOUB N N 47 
A1L6C C31 N7  TRIP N N 48 
A1L6C C19 H15 SING N N 49 
A1L6C C19 H14 SING N N 50 
A1L6C C20 H17 SING N N 51 
A1L6C C20 H16 SING N N 52 
A1L6C C21 H19 SING N N 53 
A1L6C C21 H18 SING N N 54 
A1L6C C22 H20 SING N N 55 
A1L6C C22 H21 SING N N 56 
A1L6C C2  H5  SING N N 57 
A1L6C C2  H4  SING N N 58 
A1L6C C2  H6  SING N N 59 
A1L6C C3  H7  SING N N 60 
A1L6C C4  H9  SING N N 61 
A1L6C C4  H8  SING N N 62 
A1L6C C4  H10 SING N N 63 
A1L6C C7  H11 SING N N 64 
A1L6C C14 H13 SING N N 65 
A1L6C C1  H2  SING N N 66 
A1L6C C1  H3  SING N N 67 
A1L6C C1  H1  SING N N 68 
A1L6C C8  H12 SING N N 69 
A1L6C C25 H22 SING N N 70 
A1L6C N6  H24 SING N N 71 
A1L6C N6  H23 SING N N 72 
A1L6C C29 H26 SING N N 73 
A1L6C C30 H28 SING N N 74 
A1L6C C30 H29 SING N N 75 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1L6C InChI            InChI                1.06  "InChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3" 
A1L6C InChIKey         InChI                1.06  IBNSEKBMYPAXNN-UHFFFAOYSA-N                                                                                                                                                                           
A1L6C SMILES_CANONICAL CACTVS               3.385 "CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N"                                                                                                              
A1L6C SMILES           CACTVS               3.385 "CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N"                                                                                                              
A1L6C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C"                                                                                                              
A1L6C SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1L6C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6C "Create component" 2024-11-26 PDBJ 
A1L6C "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L6C 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C30 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
